title: Formation of a covalent glycosyl-enzyme species in a retaining glycosyltransferase.
abstract: Elusive glycosyl-enzyme adduct: Using classical MD simulations and QM/MM metadynamics, the long-time sought glycosyl-enzyme covalent intermediate of a retaining glycosyltransferase, with a putative nucleophile residue in the active site, has been trapped (MD=molecular dynamics; QM/MM=quantum mechanics/molecular mechanics).
authors.affiliation: Departament de Química Orgànica and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Diagonal 647, 08028 Barcelona (Spain).
authors.forename: Víctor
authors.initials: V
authors.lastname: Rojas-Cervellera
authors.forename: Albert
authors.initials: A
authors.lastname: Ardèvol
authors.forename: Mauro
authors.initials: M
authors.lastname: Boero
authors.forename: Antoni
authors.initials: A
authors.lastname: Planas
authors.forename: Carme
authors.initials: C
authors.lastname: Rovira
mesh_terms: D003198:Computer Simulation; D004798:Enzymes / Q000737:chemistry* / Q000378:metabolism; D016695:Glycosyltransferases / Q000737:chemistry* / Q000378:metabolism; D008958:Models, Molecular; D011789:Quantum Theory
chemical_list: D004798:Enzymes; D016695:Glycosyltransferases
keywords: Car-Parrinello method; ab initio molecular dynamics; glycosyl hydrolases; glycosyltransferases